2-(azepan-4-ylmethyl)-1H-pyrimidin-6-one

C11H17N3O — CID 84675429

IUPAC2-(azepan-4-ylmethyl)-1H-pyrimidin-6-one
SMILESO=c1ccnc(CC2CCCNCC2)[nH]1
InChIInChI=1S/C11H17N3O/c15-11-4-7-13-10(14-11)8-9-2-1-5-12-6-3-9/h4,7,9,12H,1-3,5-6,8H2,(H,13,14,15)
InChIKeyJFHAAAAZSWIJJY-UHFFFAOYSA-N
MW207.28 g/mol
LogP0.70
Rot. Bonds2

About 2-(azepan-4-ylmethyl)-1H-pyrimidin-6-one

2-(azepan-4-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 84675429) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is 2-(azepan-4-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(azepan-4-ylmethyl)-1H-pyrimidin-6-one
PubChem CID84675429
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name2-(azepan-4-ylmethyl)-1H-pyrimidin-6-one
SMILESO=c1ccnc(CC2CCCNCC2)[nH]1
InChIInChI=1S/C11H17N3O/c15-11-4-7-13-10(14-11)8-9-2-1-5-12-6-3-9/h4,7,9,12H,1-3,5-6,8H2,(H,13,14,15)
InChIKeyJFHAAAAZSWIJJY-UHFFFAOYSA-N
XLogP0.70
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(azetidin-3-ylmethyl)-1H-pyrimidin-6-one
CID 84652111
2-(azepan-4-yl)-1H-pyrimidin-6-one
CID 84664930
4-[(4-ethylpyrimidin-2-yl)methyl]azepane
CID 84685078
(4S)-4-[(3-phenylpyrazin-2-yl)methyl]azepane
CID 95844340
4-[(5-propyl-1H-imidazol-2-yl)methyl]piperidine
CID 114998934
4-(azepan-4-ylmethyl)phenol
CID 83261604
4-[(4-iodophenyl)methyl]azepane
CID 83262135
4-[(3,4-dichlorophenyl)methyl]azepane
CID 83261164
6-(azepan-4-ylmethyl)quinoline
CID 155906957
4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]azepane
CID 84686106
2-(piperidin-4-ylmethyl)-1H-benzimidazole
CID 14012861
4-[(4,6-dimethylpyrimidin-2-yl)methyl]azepane
CID 84685067

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-4-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(azepan-4-ylmethyl)-1H-pyrimidin-6-one (CID 84675429) is 2-(azepan-4-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(azepan-4-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(azepan-4-ylmethyl)-1H-pyrimidin-6-one is O=c1ccnc(CC2CCCNCC2)[nH]1.
What is the InChIKey of 2-(azepan-4-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is JFHAAAAZSWIJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O/c15-11-4-7-13-10(14-11)8-9-2-1-5-12-6-3-9/h4,7,9,12H,1-3,5-6,8H2,(H,13,14,15).
What are the key properties of 2-(azepan-4-ylmethyl)-1H-pyrimidin-6-one?
2-(azepan-4-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 207.28 g/mol, XLogP of 0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-4-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 84675429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).